2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine;hydrochloride

C13H14Br2ClNO — CID 68602256

IUPAC2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine;hydrochloride
SMILESCl.NCC=C1CCc2c(Br)c(Br)c3c(c21)CCO3
InChIInChI=1S/C13H13Br2NO.ClH/c14-11-8-2-1-7(3-5-16)10(8)9-4-6-17-13(9)12(11)15;/h3H,1-2,4-6,16H2;1H
InChIKeyKMZIUZJJNHNZPX-UHFFFAOYSA-N
MW395.52 g/mol
LogP3.86
Rot. Bonds1

About 2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine;hydrochloride

2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine;hydrochloride (PubChem CID 68602256) has the molecular formula C13H14Br2ClNO and a molecular weight of 395.52 g/mol. Its IUPAC name is 2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine;hydrochloride
PubChem CID68602256
Molecular FormulaC13H14Br2ClNO
Molecular Weight395.52 g/mol
Exact Mass392.91
IUPAC Name2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine;hydrochloride
SMILESCl.NCC=C1CCc2c(Br)c(Br)c3c(c21)CCO3
InChIInChI=1S/C13H13Br2NO.ClH/c14-11-8-2-1-7(3-5-16)10(8)9-4-6-17-13(9)12(11)15;/h3H,1-2,4-6,16H2;1H
InChIKeyKMZIUZJJNHNZPX-UHFFFAOYSA-N
XLogP3.86
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine;hydrochloride?
The IUPAC name of 2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine;hydrochloride (CID 68602256) is 2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine;hydrochloride.
What is the SMILES notation for 2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine;hydrochloride?
The canonical SMILES for 2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine;hydrochloride is Cl.NCC=C1CCc2c(Br)c(Br)c3c(c21)CCO3.
What is the InChIKey of 2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine;hydrochloride?
The InChIKey is KMZIUZJJNHNZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO.ClH/c14-11-8-2-1-7(3-5-16)10(8)9-4-6-17-13(9)12(11)15;/h3H,1-2,4-6,16H2;1H.
What are the key properties of 2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine;hydrochloride?
2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine;hydrochloride has a molecular weight of 395.52 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dibromo-1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethanamine;hydrochloride is sourced from PubChem (CID 68602256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).